ethane;ethanol;methyl 2-phosphanyloxybenzoate;hydrate

C12H23O5P — CID 171064290

IUPACethane;ethanol;methyl 2-phosphanyloxybenzoate;hydrate
SMILESCC.CCO.COC(=O)c1ccccc1OP.O
InChIInChI=1S/C8H9O3P.C2H6O.C2H6.H2O/c1-10-8(9)6-4-2-3-5-7(6)11-12;1-2-3;1-2;/h2-5H,12H2,1H3;3H,2H2,1H3;1-2H3;1H2
InChIKeyNVMVLXWCWYSZOD-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.84
Rot. Bonds2

About ethane;ethanol;methyl 2-phosphanyloxybenzoate;hydrate

ethane;ethanol;methyl 2-phosphanyloxybenzoate;hydrate (PubChem CID 171064290) has the molecular formula C12H23O5P and a molecular weight of 278.29 g/mol. Its IUPAC name is ethane;ethanol;methyl 2-phosphanyloxybenzoate;hydrate.

Molecular Properties

Compound Nameethane;ethanol;methyl 2-phosphanyloxybenzoate;hydrate
PubChem CID171064290
Molecular FormulaC12H23O5P
Molecular Weight278.29 g/mol
Exact Mass278.13
IUPAC Nameethane;ethanol;methyl 2-phosphanyloxybenzoate;hydrate
SMILESCC.CCO.COC(=O)c1ccccc1OP.O
InChIInChI=1S/C8H9O3P.C2H6O.C2H6.H2O/c1-10-8(9)6-4-2-3-5-7(6)11-12;1-2-3;1-2;/h2-5H,12H2,1H3;3H,2H2,1H3;1-2H3;1H2
InChIKeyNVMVLXWCWYSZOD-UHFFFAOYSA-N
XLogP1.84
TPSA87.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 2-methoxybenzoate
CID 178037044
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-butanoyloxybenzoate
CID 836876
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[2-[2-(2-methoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 15209322
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
methyl 2-(4-bromobutoxy)benzoate
CID 11066070
N,N-diethylethanamine;(2-methoxycarbonylphenyl) 2-hydroxybenzoate
CID 69490317
2-(2-methoxycarbonylphenoxy)benzoic acid
CID 166513979
methyl 2-(2-aminoethoxy)benzoate
CID 14273287
methyl 2-ethenoxybenzoate
CID 66368826
methyl 2-(2-ethylbutanoyl)benzoate
CID 146010995

Frequently Asked Questions

What is the IUPAC name of ethane;ethanol;methyl 2-phosphanyloxybenzoate;hydrate?
The IUPAC name of ethane;ethanol;methyl 2-phosphanyloxybenzoate;hydrate (CID 171064290) is ethane;ethanol;methyl 2-phosphanyloxybenzoate;hydrate.
What is the SMILES notation for ethane;ethanol;methyl 2-phosphanyloxybenzoate;hydrate?
The canonical SMILES for ethane;ethanol;methyl 2-phosphanyloxybenzoate;hydrate is CC.CCO.COC(=O)c1ccccc1OP.O.
What is the InChIKey of ethane;ethanol;methyl 2-phosphanyloxybenzoate;hydrate?
The InChIKey is NVMVLXWCWYSZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9O3P.C2H6O.C2H6.H2O/c1-10-8(9)6-4-2-3-5-7(6)11-12;1-2-3;1-2;/h2-5H,12H2,1H3;3H,2H2,1H3;1-2H3;1H2.
What are the key properties of ethane;ethanol;methyl 2-phosphanyloxybenzoate;hydrate?
ethane;ethanol;methyl 2-phosphanyloxybenzoate;hydrate has a molecular weight of 278.29 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethanol;methyl 2-phosphanyloxybenzoate;hydrate is sourced from PubChem (CID 171064290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).